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CAS No. : | 104347-13-9 | MDL No. : | MFCD00674071 |
Formula : | C4H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XBKCXPRYTLOQKS-AENDTGMFSA-N |
M.W : | 137.56 | Pubchem ID : | 11954435 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 30.19 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.17 |
Log Po/w (WLOGP) : | 0.06 |
Log Po/w (MLOGP) : | -0.38 |
Log Po/w (SILICOS-IT) : | 0.24 |
Consensus Log Po/w : | 0.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.8 |
Solubility : | 21.8 mg/ml ; 0.158 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.83 |
Solubility : | 20.5 mg/ml ; 0.149 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.05 |
Solubility : | 154.0 mg/ml ; 1.12 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | Stage #1: at 25℃; for 1 h; Enzymatic reaction Stage #2: With hydrogenchloride In water |
Compound 2 (5 g) was suspended in water (20 mL) and dissolved by the dropwise addition of 5percent aqueous ammonia solution. The pH was adjusted to 7.5 after which immobilized penicillin G acylase (5 g, wet) was added. The reaction mixture was shaken in a conical flask at 80 rpm (25 °C) on an orbital shaker and the reaction was followed by reverse phase HPLC analysis. The reaction virtually stopped at 50percent hydrolysis (1 h). The enzyme was filtered, after which the aqueous filtrate was acidified to pH 2 with 1 M HCl and extracted with cyclohexane to remove the phenylacetic acid. The aqueous extract was freeze dried and the dry powder was extracted with acetone to recover the unreacted (S)-N-phenylacetyl derivative. The residue after acetone extraction consisted of the hydrolyzed (R)-homoserine. The products were stirred separately with methanolic HCl (1 M, 20 mL) overnight at room temperature. Evaporation of methanol gave the cyclic lactone hydrochlorides 1 and 2. |